SEQ2FUN

BioLiP

PDB CCD ID: L1O
Number of entries in BioLiP: 1
Chemical formula: C9 H9 Cl2 N O3
InChI: InChI=1S/C9H9Cl2NO3/c10-6-3-5(9(13)14)4-7(11)8(6)15-2-1-12/h3-4H,1-2,12H2,(H,13,14)
InChIKey: BCUWXCINVFOVDJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(cc(c(c1Cl)OCCN)Cl)C(=O)O
CACTVS 3.341NCCOc1c(Cl)cc(cc1Cl)C(O)=O
ACDLabs 10.04Clc1cc(cc(Cl)c1OCCN)C(=O)O
Name:4-(2-aminoethoxy)-3,5-dichlorobenzoic acid
ChEMBL: CHEMBL401484
ZINC: ZINC000016052609
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).